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Example 2:

The 4d5 5s1 7 S state of Mo, symmetry I (see Section 6.3.3) can also be done as follows.

$roothaan         1
$rohf
5a-5a      a = 0      b = 0
5a-2h      a = 1      b = 2
2h-2h      a = 1      b = 2
$closed shells
 a      1-4                                    ( 2 )
 t1     1-3                                    ( 2 )
 h      1                                      ( 2 )
$open shells type=1
 a      5                                      ( 1 )
 h      2                                      ( 1 )

The shells 5s and 4d have now been made inequivalent. Result is identical to 6.3.3 which is also more efficient.



TURBOMOLE M